Controlling electronic properties of PtS2/InSe van der Waals heterostructure via external electric field and vertical strain

Abstract

Abstract In this letter, we systematically investigate the electronic properties of the PtS2/InSe heterostructure using first-principle calculations. At the equilibrium interlayer distance D = 3.23 A, the PtS2/InSe heterostructure displays a semiconducting character with an indirect band gap. Moreover, it forms a type-II band alignment, making the PtS2/InSe heterostructure a potential material for efficient separation of photogenerated electron-hole pairs. More interestingly, by applying vertical strain and electric field, the electronic properties of the PtS2/InSe heterostructure can be effectively controlled, and a semiconductor-to-metal transition even emerges. These findings suggest attractive potential application for PtS2/InSe heterostructure as a novel optolectronic nanodevices, along with a potential pholocatalyst.